(E)-N-(3,5-DIFLUOROPHENYL)CINNAMAMIDE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key SIQBJLBTFVYUHE-VOTSOKGWSA-N
Smiles Fc1cc(F)cc(NC(=O)\C=C\c2ccccc2)c1
InChI
InChI=1S/C15H11F2NO/c16-12-8-13(17)10-14(9-12)18-15(19)7-6-11-4-2-1-3-5-11/h1-10H,(H,18,19)/b7-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H11F2NO
Molecular Weight 259.25
AlogP 3.49
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 29.1
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 19.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 13230 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 4650-13230 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2283252
PubChem 17271861
SureChEMBL SCHEMBL707945
ZINC ZINC18253848
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